2-[(4-ethoxyphenyl)-hydroxymethyl]-N,N-diethyl-1-(3-methylbutyl)benzimidazole-5-carboxamide

C26H35N3O3 — CID 22181282

IUPAC2-[(4-ethoxyphenyl)-hydroxymethyl]-N,N-diethyl-1-(3-methylbutyl)benzimidazole-5-carboxamide
SMILESCCOc1ccc(C(O)c2nc3cc(C(=O)N(CC)CC)ccc3n2CCC(C)C)cc1
InChIInChI=1S/C26H35N3O3/c1-6-28(7-2)26(31)20-11-14-23-22(17-20)27-25(29(23)16-15-18(4)5)24(30)19-9-12-21(13-10-19)32-8-3/h9-14,17-18,24,30H,6-8,15-16H2,1-5H3
InChIKeyFVEIZTKTUZVAFD-UHFFFAOYSA-N
MW437.58 g/mol
LogP5.04
Rot. Bonds10

About 2-[(4-ethoxyphenyl)-hydroxymethyl]-N,N-diethyl-1-(3-methylbutyl)benzimidazole-5-carboxamide

2-[(4-ethoxyphenyl)-hydroxymethyl]-N,N-diethyl-1-(3-methylbutyl)benzimidazole-5-carboxamide (PubChem CID 22181282) has the molecular formula C26H35N3O3 and a molecular weight of 437.58 g/mol. Its IUPAC name is 2-[(4-ethoxyphenyl)-hydroxymethyl]-N,N-diethyl-1-(3-methylbutyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[(4-ethoxyphenyl)-hydroxymethyl]-N,N-diethyl-1-(3-methylbutyl)benzimidazole-5-carboxamide
PubChem CID22181282
Molecular FormulaC26H35N3O3
Molecular Weight437.58 g/mol
Exact Mass437.27
IUPAC Name2-[(4-ethoxyphenyl)-hydroxymethyl]-N,N-diethyl-1-(3-methylbutyl)benzimidazole-5-carboxamide
SMILESCCOc1ccc(C(O)c2nc3cc(C(=O)N(CC)CC)ccc3n2CCC(C)C)cc1
InChIInChI=1S/C26H35N3O3/c1-6-28(7-2)26(31)20-11-14-23-22(17-20)27-25(29(23)16-15-18(4)5)24(30)19-9-12-21(13-10-19)32-8-3/h9-14,17-18,24,30H,6-8,15-16H2,1-5H3
InChIKeyFVEIZTKTUZVAFD-UHFFFAOYSA-N
XLogP5.04
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.58
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethoxyphenyl)-hydroxymethyl]-N,N-diethyl-1-(3-methylbutyl)benzimidazole-5-carboxamide?
The IUPAC name of 2-[(4-ethoxyphenyl)-hydroxymethyl]-N,N-diethyl-1-(3-methylbutyl)benzimidazole-5-carboxamide (CID 22181282) is 2-[(4-ethoxyphenyl)-hydroxymethyl]-N,N-diethyl-1-(3-methylbutyl)benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[(4-ethoxyphenyl)-hydroxymethyl]-N,N-diethyl-1-(3-methylbutyl)benzimidazole-5-carboxamide?
The canonical SMILES for 2-[(4-ethoxyphenyl)-hydroxymethyl]-N,N-diethyl-1-(3-methylbutyl)benzimidazole-5-carboxamide is CCOc1ccc(C(O)c2nc3cc(C(=O)N(CC)CC)ccc3n2CCC(C)C)cc1.
What is the InChIKey of 2-[(4-ethoxyphenyl)-hydroxymethyl]-N,N-diethyl-1-(3-methylbutyl)benzimidazole-5-carboxamide?
The InChIKey is FVEIZTKTUZVAFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O3/c1-6-28(7-2)26(31)20-11-14-23-22(17-20)27-25(29(23)16-15-18(4)5)24(30)19-9-12-21(13-10-19)32-8-3/h9-14,17-18,24,30H,6-8,15-16H2,1-5H3.
What are the key properties of 2-[(4-ethoxyphenyl)-hydroxymethyl]-N,N-diethyl-1-(3-methylbutyl)benzimidazole-5-carboxamide?
2-[(4-ethoxyphenyl)-hydroxymethyl]-N,N-diethyl-1-(3-methylbutyl)benzimidazole-5-carboxamide has a molecular weight of 437.58 g/mol, XLogP of 5.04, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethoxyphenyl)-hydroxymethyl]-N,N-diethyl-1-(3-methylbutyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 22181282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).